Entering Link 1 = C:\G09W\l1.exe PID= 2136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2012 ****************************************** %chk=Z:\3rdyearphysicallab\Diels_alder\1_cis_butadiene\ethylene_hf\ethylene_hf.c hk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66301 0. H 0.92401 1.25678 0. H -0.92397 1.25681 0. C 0. -0.66301 0. H -0.92401 -1.25678 0. H 0.92397 -1.25681 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.326 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5476 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.725 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.7274 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.725 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.7274 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5476 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663005 0.000000 2 1 0 0.924008 1.256777 0.000000 3 1 0 -0.923974 1.256811 0.000000 4 6 0 0.000000 -0.663005 0.000000 5 1 0 -0.924008 -1.256777 0.000000 6 1 0 0.923974 -1.256811 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098332 1.847982 0.000000 4 C 1.326010 2.130576 2.130592 0.000000 5 H 2.130576 3.119794 2.513588 1.098342 0.000000 6 H 2.130592 2.513588 3.119809 1.098332 1.847982 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663005 0.000000 2 1 0 0.924008 1.256777 0.000000 3 1 0 -0.923974 1.256811 0.000000 4 6 0 0.000000 -0.663005 0.000000 5 1 0 -0.924008 -1.256777 0.000000 6 1 0 0.923974 -1.256811 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8373464 29.8733664 24.8232027 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2237834702 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=882313. SCF Done: E(RHF) = -77.5989708816 A.U. after 8 cycles Convg = 0.8923D-08 -V/T = 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17486 -11.17478 -1.03105 -0.78273 -0.63442 Alpha occ. eigenvalues -- -0.58955 -0.49103 -0.37819 Alpha virt. eigenvalues -- 0.18314 0.29452 0.30282 0.33143 0.43532 Alpha virt. eigenvalues -- 0.54418 0.88371 0.92975 0.99012 1.07588 Alpha virt. eigenvalues -- 1.10632 1.12779 1.30187 1.33773 1.38839 Alpha virt. eigenvalues -- 1.62019 1.64583 1.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.199710 0.390424 0.390426 0.531699 -0.046197 -0.046193 2 H 0.390424 0.469621 -0.023567 -0.046197 0.001981 -0.002194 3 H 0.390426 -0.023567 0.469610 -0.046193 -0.002194 0.001981 4 C 0.531699 -0.046197 -0.046193 5.199710 0.390424 0.390426 5 H -0.046197 0.001981 -0.002194 0.390424 0.469621 -0.023567 6 H -0.046193 -0.002194 0.001981 0.390426 -0.023567 0.469610 Mulliken atomic charges: 1 1 C -0.419869 2 H 0.209932 3 H 0.209938 4 C -0.419869 5 H 0.209932 6 H 0.209938 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 83.5060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4346 YY= -12.0158 ZZ= -15.7812 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9760 YY= 1.3947 ZZ= -2.3707 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.5847 YYYY= -66.0353 ZZZZ= -16.5424 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.4602 XXZZ= -7.6785 YYZZ= -15.0925 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 3.322378347021D+01 E-N=-2.463753488441D+02 KE= 7.724307137475D+01 Symmetry AG KE= 3.929545791724D+01 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE= 1.945107242334D+00 Symmetry BU KE= 3.600250621518D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011766 0.004774988 0.000000000 2 1 -0.013062330 -0.011693378 0.000000000 3 1 0.013055892 -0.011693967 0.000000000 4 6 -0.000011766 -0.004774988 0.000000000 5 1 0.013062330 0.011693378 0.000000000 6 1 -0.013055892 0.011693967 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013062330 RMS 0.008415365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018612357 RMS 0.010292397 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33866 R2 0.00000 0.33867 R3 0.00000 0.00000 0.60458 R4 0.00000 0.00000 0.00000 0.33866 R5 0.00000 0.00000 0.00000 0.00000 0.33867 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 ITU= 0 Eigenvalues --- 0.03068 0.03068 0.03068 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33866 0.33866 0.33867 Eigenvalues --- 0.33867 0.60458 RFO step: Lambda=-4.33206969D-03 EMin= 3.06750159D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03627278 RMS(Int)= 0.00026892 Iteration 2 RMS(Cart)= 0.00030359 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.02D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 -0.01731 0.00000 -0.05047 -0.05047 2.02510 R2 2.07555 -0.01731 0.00000 -0.05045 -0.05045 2.02509 R3 2.50580 -0.01861 0.00000 -0.03057 -0.03057 2.47523 R4 2.07557 -0.01731 0.00000 -0.05047 -0.05047 2.02510 R5 2.07555 -0.01731 0.00000 -0.05045 -0.05045 2.02509 A1 1.99923 0.00384 0.00000 0.02339 0.02339 2.02262 A2 2.14196 -0.00192 0.00000 -0.01167 -0.01167 2.13028 A3 2.14200 -0.00192 0.00000 -0.01171 -0.01171 2.13028 A4 2.14196 -0.00192 0.00000 -0.01167 -0.01167 2.13028 A5 2.14200 -0.00192 0.00000 -0.01171 -0.01171 2.13028 A6 1.99923 0.00384 0.00000 0.02339 0.02339 2.02262 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018612 0.000450 NO RMS Force 0.010292 0.000300 NO Maximum Displacement 0.062567 0.001800 NO RMS Displacement 0.036208 0.001200 NO Predicted change in Energy=-2.193669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000009 0.654917 0.000000 2 1 0 0.908257 1.223677 0.000000 3 1 0 -0.908222 1.223702 0.000000 4 6 0 -0.000009 -0.654917 0.000000 5 1 0 -0.908257 -1.223677 0.000000 6 1 0 0.908222 -1.223702 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071635 0.000000 3 H 1.071634 1.816479 0.000000 4 C 1.309835 2.086639 2.086639 0.000000 5 H 2.086639 3.047829 2.447378 1.071635 0.000000 6 H 2.086639 2.447378 3.047828 1.071634 1.816479 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.654917 0.000000 2 1 0 0.908241 1.223689 0.000000 3 1 0 -0.908238 1.223690 0.000000 4 6 0 0.000000 -0.654917 0.000000 5 1 0 -0.908241 -1.223689 0.000000 6 1 0 0.908238 -1.223690 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 151.9746812 30.9468758 25.7112484 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8441982302 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=882313. SCF Done: E(RHF) = -77.6009385528 A.U. after 8 cycles Convg = 0.1515D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001110 0.005836038 0.000000000 2 1 0.001585880 0.000561019 0.000000000 3 1 -0.001586694 0.000561435 0.000000000 4 6 -0.000001110 -0.005836038 0.000000000 5 1 -0.001585880 -0.000561019 0.000000000 6 1 0.001586694 -0.000561435 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005836038 RMS 0.002100844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006958492 RMS 0.001999044 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.97D-03 DEPred=-2.19D-03 R= 8.97D-01 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3888D-01 Trust test= 8.97D-01 RLast= 1.13D-01 DXMaxT set to 3.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34454 R2 0.00589 0.34456 R3 0.02624 0.02624 0.65978 R4 0.00588 0.00589 0.02624 0.34454 R5 0.00589 0.00589 0.02624 0.00589 0.34456 A1 0.00185 0.00184 -0.00152 0.00185 0.00184 A2 -0.00092 -0.00092 0.00076 -0.00092 -0.00092 A3 -0.00092 -0.00092 0.00076 -0.00092 -0.00092 A4 -0.00092 -0.00092 0.00076 -0.00092 -0.00092 A5 -0.00092 -0.00092 0.00076 -0.00092 -0.00092 A6 0.00185 0.00184 -0.00152 0.00185 0.00184 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15904 A2 0.00048 0.15976 A3 0.00048 -0.00024 0.15976 A4 0.00048 -0.00024 -0.00024 0.15976 A5 0.00048 -0.00024 -0.00024 -0.00024 0.15976 A6 -0.00096 0.00048 0.00048 0.00048 0.00048 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15904 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03068 0.03068 0.03068 0.15689 0.16000 Eigenvalues --- 0.16000 0.16000 0.33866 0.33867 0.33867 Eigenvalues --- 0.35346 0.66877 RFO step: Lambda=-4.74232222D-05 EMin= 3.06750159D-02 Quartic linear search produced a step of -0.09894. Iteration 1 RMS(Cart)= 0.00363515 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02510 0.00164 0.00499 -0.00156 0.00343 2.02853 R2 2.02509 0.00164 0.00499 -0.00156 0.00343 2.02853 R3 2.47523 0.00696 0.00302 0.00689 0.00991 2.48514 R4 2.02510 0.00164 0.00499 -0.00156 0.00343 2.02853 R5 2.02509 0.00164 0.00499 -0.00156 0.00343 2.02853 A1 2.02262 0.00049 -0.00231 0.00575 0.00344 2.02605 A2 2.13028 -0.00025 0.00115 -0.00287 -0.00172 2.12857 A3 2.13028 -0.00025 0.00116 -0.00288 -0.00172 2.12857 A4 2.13028 -0.00025 0.00115 -0.00287 -0.00172 2.12857 A5 2.13028 -0.00025 0.00116 -0.00288 -0.00172 2.12857 A6 2.02262 0.00049 -0.00231 0.00575 0.00344 2.02605 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006958 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.004957 0.001800 NO RMS Displacement 0.003634 0.001200 NO Predicted change in Energy=-4.921159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000009 0.657540 0.000000 2 1 0 0.910773 1.225700 0.000000 3 1 0 -0.910739 1.225725 0.000000 4 6 0 -0.000009 -0.657540 0.000000 5 1 0 -0.910773 -1.225700 0.000000 6 1 0 0.910739 -1.225725 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073450 0.000000 3 H 1.073450 1.821511 0.000000 4 C 1.315081 2.091917 2.091917 0.000000 5 H 2.091917 3.054077 2.451425 1.073450 0.000000 6 H 2.091917 2.451425 3.054077 1.073450 1.821511 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.657540 0.000000 2 1 0 -0.910755 1.225713 0.000000 3 1 0 0.910756 1.225712 0.000000 4 6 0 0.000000 -0.657540 0.000000 5 1 0 0.910755 -1.225713 0.000000 6 1 0 -0.910756 -1.225712 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 151.1361622 30.7536609 25.5538776 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7477442361 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=882313. SCF Done: E(RHF) = -77.6009873570 A.U. after 11 cycles Convg = 0.3418D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000158 -0.000192533 0.000000000 2 1 0.000234412 -0.000076037 0.000000000 3 1 -0.000234356 -0.000075998 0.000000000 4 6 0.000000158 0.000192533 0.000000000 5 1 -0.000234412 0.000076037 0.000000000 6 1 0.000234356 0.000075998 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234412 RMS 0.000132706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000344568 RMS 0.000166220 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.88D-05 DEPred=-4.92D-05 R= 9.92D-01 SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.6993D-01 4.0335D-02 Trust test= 9.92D-01 RLast= 1.34D-02 DXMaxT set to 3.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34370 R2 0.00504 0.34371 R3 0.02811 0.02812 0.72182 R4 0.00504 0.00504 0.02811 0.34370 R5 0.00504 0.00504 0.02812 0.00504 0.34371 A1 -0.00254 -0.00255 -0.02315 -0.00254 -0.00255 A2 0.00127 0.00127 0.01157 0.00127 0.00127 A3 0.00127 0.00127 0.01157 0.00127 0.00127 A4 0.00127 0.00127 0.01157 0.00127 0.00127 A5 0.00127 0.00127 0.01157 0.00127 0.00127 A6 -0.00254 -0.00255 -0.02315 -0.00254 -0.00255 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15556 A2 0.00222 0.15889 A3 0.00222 -0.00111 0.15889 A4 0.00222 -0.00111 -0.00111 0.15889 A5 0.00222 -0.00111 -0.00111 -0.00111 0.15889 A6 -0.00444 0.00222 0.00222 0.00222 0.00222 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15556 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03068 0.03068 0.03068 0.14380 0.16000 Eigenvalues --- 0.16000 0.16000 0.33866 0.33867 0.33867 Eigenvalues --- 0.35035 0.73319 RFO step: Lambda=-1.75099321D-06 EMin= 3.06750159D-02 Quartic linear search produced a step of 0.01477. Iteration 1 RMS(Cart)= 0.00100819 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.08D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00016 0.00005 0.00046 0.00051 2.02904 R2 2.02853 0.00016 0.00005 0.00046 0.00051 2.02904 R3 2.48514 -0.00034 0.00015 -0.00054 -0.00039 2.48475 R4 2.02853 0.00016 0.00005 0.00046 0.00051 2.02904 R5 2.02853 0.00016 0.00005 0.00046 0.00051 2.02904 A1 2.02605 0.00025 0.00005 0.00166 0.00171 2.02777 A2 2.12857 -0.00013 -0.00003 -0.00083 -0.00086 2.12771 A3 2.12857 -0.00013 -0.00003 -0.00083 -0.00086 2.12771 A4 2.12857 -0.00013 -0.00003 -0.00083 -0.00086 2.12771 A5 2.12857 -0.00013 -0.00003 -0.00083 -0.00086 2.12771 A6 2.02605 0.00025 0.00005 0.00166 0.00171 2.02777 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-8.838316D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.3151 -DE/DX = -0.0003 ! ! R4 R(4,5) 1.0735 -DE/DX = 0.0002 ! ! R5 R(4,6) 1.0735 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 116.0843 -DE/DX = 0.0003 ! ! A2 A(2,1,4) 121.9579 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 121.9578 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 121.9579 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 121.9578 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 116.0843 -DE/DX = 0.0003 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000009 0.657540 0.000000 2 1 0 0.910773 1.225700 0.000000 3 1 0 -0.910739 1.225725 0.000000 4 6 0 -0.000009 -0.657540 0.000000 5 1 0 -0.910773 -1.225700 0.000000 6 1 0 0.910739 -1.225725 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073450 0.000000 3 H 1.073450 1.821511 0.000000 4 C 1.315081 2.091917 2.091917 0.000000 5 H 2.091917 3.054077 2.451425 1.073450 0.000000 6 H 2.091917 2.451425 3.054077 1.073450 1.821511 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.657540 0.000000 2 1 0 -0.910755 1.225713 0.000000 3 1 0 0.910756 1.225712 0.000000 4 6 0 0.000000 -0.657540 0.000000 5 1 0 0.910755 -1.225713 0.000000 6 1 0 -0.910756 -1.225712 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 151.1361622 30.7536609 25.5538776 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16616 -11.16595 -1.03821 -0.78901 -0.64655 Alpha occ. eigenvalues -- -0.59111 -0.49890 -0.37970 Alpha virt. eigenvalues -- 0.18659 0.29893 0.31320 0.34372 0.43948 Alpha virt. eigenvalues -- 0.54549 0.87051 0.92543 0.99042 1.08019 Alpha virt. eigenvalues -- 1.11666 1.12868 1.32609 1.35665 1.41210 Alpha virt. eigenvalues -- 1.64498 1.66307 1.97380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203064 0.394467 0.394467 0.531604 -0.049113 -0.049113 2 H 0.394467 0.464551 -0.022530 -0.049113 0.002231 -0.002295 3 H 0.394467 -0.022530 0.464551 -0.049113 -0.002295 0.002231 4 C 0.531604 -0.049113 -0.049113 5.203064 0.394467 0.394467 5 H -0.049113 0.002231 -0.002295 0.394467 0.464551 -0.022530 6 H -0.049113 -0.002295 0.002231 0.394467 -0.022530 0.464551 Mulliken atomic charges: 1 1 C -0.425376 2 H 0.212688 3 H 0.212688 4 C -0.425376 5 H 0.212688 6 H 0.212688 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 81.6074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3325 YY= -12.0881 ZZ= -15.6222 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0151 YY= 1.2595 ZZ= -2.2746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.7577 YYYY= -64.1279 ZZZZ= -16.3207 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.2793 XXZZ= -7.4651 YYZZ= -14.5607 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.374774423613D+01 E-N=-2.475738818479D+02 KE= 7.742761500029D+01 Symmetry AG KE= 3.941170091092D+01 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE= 1.946993940520D+00 Symmetry BU KE= 3.606892014885D+01 1|1|UNPC-CHWS-132|FOpt|RHF|3-21G|C2H4|XL3209|21-Mar-2012|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,0.0000092344,0.6575 404153,0.|H,0.91077256,1.2256998662,0.|H,-0.9107385791,1.2257248592,0. |C,-0.0000092344,-0.6575404153,0.|H,-0.91077256,-1.2256998662,0.|H,0.9 107385791,-1.2257248592,0.||Version=IA32W-G09RevB.01|State=1-AG|HF=-77 .6009874|RMSD=3.418e-009|RMSF=1.327e-004|Dipole=0.,0.,0.|Quadrupole=0. 7546962,0.9363964,-1.6910926,0.0000037,0.,0.|PG=C02H [SGH(C2H4)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 13:24:13 2012.